5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline

C13H20ClN3 — CID 114543007

IUPAC5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
SMILESCC1CN(c2ccc(Cl)cc2N)CC(C)N1C
InChIInChI=1S/C13H20ClN3/c1-9-7-17(8-10(2)16(9)3)13-5-4-11(14)6-12(13)15/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyZKRKQSDJEKCQMX-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.45
Rot. Bonds1

About 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline

5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline (PubChem CID 114543007) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
PubChem CID114543007
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
SMILESCC1CN(c2ccc(Cl)cc2N)CC(C)N1C
InChIInChI=1S/C13H20ClN3/c1-9-7-17(8-10(2)16(9)3)13-5-4-11(14)6-12(13)15/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyZKRKQSDJEKCQMX-UHFFFAOYSA-N
XLogP2.45
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]aniline
CID 28605520
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003
4-[4-chloro-2-(chloromethyl)phenyl]-1,2,6-trimethylpiperazine
CID 114846844
5-(trifluoromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543002
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
CID 115558894
5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 169052114
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
CID 114538487
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
CID 43620175
1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline?
The IUPAC name of 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline (CID 114543007) is 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline?
The canonical SMILES for 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline is CC1CN(c2ccc(Cl)cc2N)CC(C)N1C.
What is the InChIKey of 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline?
The InChIKey is ZKRKQSDJEKCQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9-7-17(8-10(2)16(9)3)13-5-4-11(14)6-12(13)15/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline?
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline has a molecular weight of 253.78 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 114543007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).